4-[carbamoyl(cyano)methylidene]-1,3-dithietane-2-carboxylic acid

• ChemBase ID: 252763
• Molecular Formular: C6H4N2O3S2
• Molecular Mass: 216.23756
• Monoisotopic Mass: 215.966334
• SMILES: C\1(=C(/C(=O)N)\C#N)/SC(S1)C(=O)O
• Canonical SMILES: N#C/C(=C\1/SC(S1)C(=O)O)/C(=O)N
• InChI: InChI=1S/C6H4N2O3S2/c7-1-2(3(8)9)5-12-6(13-5)4(10)11/h6H,(H2,8,9)(H,10,11)/b5-2-
• InChIKey: XWXRQXCHOKQYQT-DJWKRKHSSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[carbamoyl(cyano)methylidene]-1,3-dithietane-2-carboxylic acid
• IUPAC Traditional name: 4-[carbamoyl(cyano)methylidene]-1,3-dithietane-2-carboxylic acid
• Synonyms: 4-(2-amino-1-cyano-2-oxoethylidene)-1,3-dithietane-2-carboxylic acid

Database IDs

• MDL Number: MFCD08444509
• PubChem SID: 164308673
• PubChem CID: 16227406

CALCULATED PROPERTIES

• Acid pKa: 1.6854177
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -3.2365155
• LogD (pH = 7.4): -3.4098165
• Log P: 0.11173242
• Molar Refractivity: 58.2963 cm^3
• Polarizability: 18.743933 Å^3
• Polar Surface Area: 104.18 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.527

Product Information

• Purity: 95%